Add ICE10 benchmark set (#2)

.github/dco.yml

@@ -0,0 +1,2 @@
+require:
+  members: false

.github/workflows/build.yml

@@ -0,0 +1,95 @@
+name: CI
+
+on: [push, pull_request]
+
+jobs:
+  gcc-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-latest, macos-latest, windows-latest]
+
+    env:
+      FC: gfortran
+      GCC_V: 9
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+
+    - uses: actions/setup-python@v1
+      with:
+        python-version: '3.x'
+
+    - name: Install GCC (OSX)
+      if: contains(matrix.os, 'macos')
+      run: |
+          ln -s /usr/local/bin/gfortran-${GCC_V} /usr/local/bin/gfortran
+          which gfortran-${GCC_V}
+          which gfortran
+
+    - name: Install GCC (Linux)
+      if: contains(matrix.os, 'ubuntu')
+      run: |
+        sudo update-alternatives --install /usr/bin/gcc gcc /usr/bin/gcc-${GCC_V} 100 \
+        --slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${GCC_V} \
+        --slave /usr/bin/gcov gcov /usr/bin/gcov-${GCC_V}
+
+    - name: Install meson/cmake
+      run: pip3 install meson==0.56.2 ninja
+
+    - name: Configure build
+      run: meson setup build
+
+    - name: Build library (meson)
+      run: meson compile -C build
+
+    - name: Run unit tests (meson)
+      run: meson test -C build --print-errorlogs --no-rebuild
+
+
+  intel-build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [ubuntu-20.04]
+
+    env:
+      FC: ifort
+      OMP_NUM_THREADS: 2,1
+
+    steps:
+    - name: Checkout code
+      uses: actions/checkout@v2
+
+    - uses: actions/setup-python@v1
+      with:
+        python-version: '3.x'
+
+    - name: Add Intel repository
+      run: |
+        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB
+        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+        sudo apt-get update
+
+    - name: Install Intel oneAPI compiler
+      run: |
+        sudo apt-get install intel-oneapi-compiler-fortran
+        source /opt/intel/oneapi/setvars.sh
+        printenv >> $GITHUB_ENV
+
+    - name: Install meson/cmake
+      run: pip3 install meson==0.56.2 ninja
+
+    - name: Configure meson build
+      run: meson setup build
+
+    - name: Build library (meson)
+      run: meson compile -C build
+
+    - name: Run unit tests (meson)
+      run: meson test -C build --print-errorlogs --no-rebuild

README.md

@@ -2,6 +2,7 @@
 
 [![Apache-2.0](https://img.shields.io/github/license/grimme-lab/mstore)](LICENSE)
 [![Release](https://img.shields.io/github/v/release/grimme-lab/mstore)](https://github.com/grimme-lab/mstore/releases/latest)
+[![CI](https://github.com/grimme-lab/mstore/workflows/CI/badge.svg)](https://github.com/grimme-lab/mstore/actions)
 
 
 ## Installation
@@ -29,7 +30,7 @@ meson compile -C _build
 
 To use this project in your testsuite just invoke the ``get_structure`` routine of the ``mstore`` module:
 
-```fortran
+```f90
 use mctc_io
 use mstore
 type(structure_type) :: mol
@@ -43,6 +44,7 @@ Currently available benchmark sets are
 - *Amino20x4*
 - *But14diol*
 - *Heavy28*
+- *ICE10*
 - *IL16*
 - *MB16-43*
 - *UPU23*

meson.build

@@ -15,7 +15,7 @@
 project(
   'mstore',
   'fortran',
-  version: '0.1.1',
+  version: '0.1.2',
   license: 'Apache-2.0',
   meson_version: '>=0.53',
   default_options: [

src/mstore.f90

@@ -17,6 +17,7 @@ module mstore
    use mstore_amino20x4, only : get_structure_amino20x4
    use mstore_but14diol, only : get_structure_but14diol
    use mstore_heavy28, only : get_structure_heavy28
+   use mstore_ice10, only : get_structure_ice10
    use mstore_il16, only : get_structure_il16
    use mstore_mb16_43, only : get_structure_mb16_43
    use mstore_upu23, only : get_structure_upu23
@@ -38,6 +39,7 @@ subroutine get_structure(self, set, id)
    case("Amino20x4"); call get_structure_amino20x4(self, id)
    case("But14diol"); call get_structure_but14diol(self, id)
    case("Heavy28"); call get_structure_heavy28(self, id)
+   case("ICE10"); call get_structure_ice10(self, id)
    case("IL16"); call get_structure_il16(self, id)
    case("MB16-43"); call get_structure_mb16_43(self, id)
    case("UPU23"); call get_structure_upu23(self, id)